==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ANTIMICROBIAL PROTEIN 20-OCT-06 2NLE . COMPND 2 MOLECULE: BETA-DEFENSIN 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.LUBKOWSKI,M.PAZGIER . 72 2 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5540.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 40 55.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 18 25.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 2.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 4 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 7 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 8 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 1 A D > 0 0 112 0, 0.0 4,-2.9 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 175.3 3.9 -0.1 1.0 2 2 A H H > + 0 0 91 2,-0.2 4,-2.6 1,-0.2 5,-0.5 0.912 360.0 52.4 -54.6 -47.2 6.1 0.3 -2.0 3 3 A Y H > S+ 0 0 185 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.964 116.3 39.4 -58.0 -51.2 4.3 3.6 -3.1 4 4 A N H > S+ 0 0 64 2,-0.2 4,-1.0 1,-0.2 6,-0.2 0.892 116.3 52.2 -67.0 -40.4 4.7 5.2 0.3 5 5 A a H ><>S+ 0 0 1 -4,-2.9 5,-2.9 21,-0.2 3,-0.5 0.980 119.0 31.7 -61.3 -59.9 8.3 3.9 0.9 6 6 A V H ><5S+ 0 0 73 -4,-2.6 3,-1.5 3,-0.2 -2,-0.2 0.835 116.0 57.1 -71.7 -34.4 9.8 5.0 -2.4 7 7 A S H 3<5S+ 0 0 76 -4,-2.5 -1,-0.2 -5,-0.5 -2,-0.2 0.720 109.2 49.9 -69.3 -17.1 7.6 8.3 -2.7 8 8 A S T <<5S- 0 0 58 -4,-1.0 -1,-0.3 -3,-0.5 -2,-0.2 0.354 130.1 -96.9 -98.2 0.7 9.0 9.2 0.7 9 9 A G T < 5S+ 0 0 68 -3,-1.5 -3,-0.2 1,-0.2 -2,-0.1 0.548 80.2 128.4 92.7 10.5 12.6 8.6 -0.4 10 10 A G < - 0 0 14 -5,-2.9 2,-0.4 -6,-0.2 -1,-0.2 -0.326 52.4-119.2 -95.4 178.2 13.1 5.0 1.0 11 11 A Q E -A 35 0A 99 24,-2.6 24,-2.8 -2,-0.1 2,-0.7 -0.964 14.1-135.8-119.0 134.7 14.3 1.6 -0.2 12 12 A b E +A 34 0A 22 -2,-0.4 2,-0.5 22,-0.2 22,-0.2 -0.795 36.6 177.0 -86.7 113.6 12.4 -1.7 -0.3 13 13 A A E -A 33 0A 13 20,-2.6 20,-3.2 -2,-0.7 2,-0.2 -0.980 26.7-138.1-127.9 123.5 14.8 -4.2 1.0 14 14 A Y S S- 0 0 145 -2,-0.5 2,-2.5 18,-0.3 18,-0.2 -0.522 84.6 -1.6 -71.1 149.8 14.2 -7.8 1.6 15 15 A S S S+ 0 0 112 16,-0.4 2,-0.3 -2,-0.2 -1,-0.1 -0.318 125.0 7.3 77.5 -62.0 15.7 -9.0 4.8 16 16 A A - 0 0 59 -2,-2.5 17,-0.1 17,-0.1 19,-0.1 -0.968 63.8-111.9-157.6 156.6 17.5 -5.9 6.2 17 17 A c - 0 0 30 -2,-0.3 3,-0.1 4,-0.1 4,-0.1 -0.848 37.5-119.9 -98.5 134.7 18.1 -2.3 6.0 18 18 A P > - 0 0 62 0, 0.0 3,-1.7 0, 0.0 -1,-0.1 -0.164 48.5 -66.0 -69.6 166.4 21.6 -1.0 5.1 19 19 A I T 3 S+ 0 0 136 1,-0.3 3,-0.1 3,-0.0 0, 0.0 -0.190 122.7 26.3 -58.2 143.7 23.7 1.2 7.3 20 20 A F T 3 S+ 0 0 193 1,-0.3 2,-0.3 -3,-0.1 -1,-0.3 0.436 112.9 80.4 79.4 6.9 22.3 4.8 7.9 21 21 A T < - 0 0 44 -3,-1.7 -1,-0.3 -4,-0.1 2,-0.3 -0.924 59.0-167.3-130.6 161.3 18.7 3.5 7.2 22 22 A K - 0 0 131 -2,-0.3 14,-2.5 -3,-0.1 2,-0.2 -0.961 35.6 -76.4-147.2 167.7 16.3 1.7 9.4 23 23 A I E +B 35 0A 92 -2,-0.3 12,-0.2 12,-0.2 2,-0.1 -0.403 45.8 162.3 -71.4 128.0 13.0 -0.2 9.1 24 24 A Q E - 0 0 96 10,-3.2 2,-0.2 1,-0.3 -1,-0.1 -0.659 63.9 -49.2-142.2 79.5 10.0 2.0 8.7 25 25 A G E S- 0 0 35 -2,-0.1 9,-2.5 8,-0.0 -1,-0.3 -0.488 73.1 -78.8 88.3-161.3 7.2 -0.2 7.3 26 26 A T E -B 33 0A 63 7,-0.3 2,-0.3 -2,-0.2 7,-0.3 -0.834 22.4-152.0-138.8 167.7 7.2 -2.7 4.5 27 27 A b E > +B 32 0A 0 5,-2.0 5,-2.5 -2,-0.3 4,-0.3 -0.945 67.0 35.5-134.8 163.1 7.0 -3.2 0.7 28 28 A Y T > 5S- 0 0 95 -2,-0.3 3,-2.0 1,-0.2 -1,-0.2 0.967 132.8 -39.7 64.2 61.8 5.8 -6.0 -1.6 29 29 A R T 3 5S- 0 0 227 1,-0.3 -1,-0.2 2,-0.1 -2,-0.0 0.883 112.7 -59.4 56.3 40.1 2.9 -7.5 0.1 30 30 A G T 3 5S+ 0 0 47 2,-0.1 -1,-0.3 1,-0.1 -2,-0.2 0.453 115.2 111.9 75.5 1.7 4.6 -7.1 3.4 31 31 A K T < 5S+ 0 0 163 -3,-2.0 -16,-0.4 -4,-0.3 2,-0.3 0.661 71.6 45.7 -86.5 -17.7 7.5 -9.3 2.4 32 32 A A E 0 0 92 0, 0.0 4,-3.0 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0-177.0 1.8 9.4 8.7 39 2 B H H > + 0 0 83 1,-0.2 4,-2.8 2,-0.2 5,-0.4 0.909 360.0 49.6 -52.1 -46.8 -2.0 9.5 9.4 40 3 B Y H > S+ 0 0 175 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.945 114.6 43.0 -62.8 -46.9 -2.6 6.3 7.6 41 4 B N H > S+ 0 0 88 2,-0.2 4,-1.4 1,-0.2 6,-0.3 0.907 113.7 53.2 -65.2 -40.8 0.1 4.4 9.4 42 5 B d H <>S+ 0 0 2 -4,-3.0 5,-2.7 21,-0.2 3,-0.3 0.969 117.5 33.5 -59.7 -55.9 -0.8 5.9 12.7 43 6 B V H ><5S+ 0 0 70 -4,-2.8 3,-1.9 1,-0.2 -2,-0.2 0.909 115.0 55.8 -72.4 -41.3 -4.5 5.0 12.7 44 7 B S H 3<5S+ 0 0 77 -4,-2.5 -1,-0.2 -5,-0.4 -2,-0.2 0.800 109.2 50.1 -63.9 -24.4 -4.2 1.6 10.8 45 8 B S T 3<5S- 0 0 57 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.2 0.224 132.7 -85.7 -98.1 13.3 -1.7 0.5 13.5 46 9 B G T < 5S+ 0 0 53 -3,-1.9 -3,-0.2 1,-0.3 -2,-0.1 0.374 90.2 113.7 106.9 -3.2 -3.9 1.4 16.5 47 10 B G < - 0 0 4 -5,-2.7 2,-0.3 -6,-0.3 -1,-0.3 -0.270 48.9-145.8 -97.3 179.1 -3.1 5.1 17.0 48 11 B Q E -C 72 0B 80 24,-2.1 24,-3.2 -2,-0.1 2,-0.4 -0.990 21.4-116.7-143.0 153.7 -4.8 8.4 16.8 49 12 B e E -C 71 0B 31 -2,-0.3 2,-0.4 22,-0.2 22,-0.2 -0.738 33.1-178.2 -96.5 132.5 -3.5 11.8 15.8 50 13 B A E -C 70 0B 16 20,-2.8 20,-3.2 -2,-0.4 14,-0.1 -0.995 26.4-162.7-133.2 139.6 -3.6 14.6 18.4 51 14 B Y S S+ 0 0 139 -2,-0.4 -1,-0.1 18,-0.2 3,-0.1 0.805 86.3 28.5 -86.5 -30.0 -2.6 18.3 18.3 52 15 B S S S- 0 0 97 1,-0.4 18,-0.2 18,-0.1 -2,-0.1 0.033 121.9 -23.3-105.6-143.6 -2.4 18.8 22.0 53 16 B A S S- 0 0 85 1,-0.1 -1,-0.4 -2,-0.1 -2,-0.1 -0.273 79.3 -94.3 -66.3 151.6 -1.6 16.2 24.6 54 17 B f - 0 0 31 1,-0.1 3,-0.1 -3,-0.1 -1,-0.1 -0.365 49.4 -97.2 -58.9 147.4 -2.2 12.5 23.8 55 18 B P > - 0 0 60 0, 0.0 3,-1.6 0, 0.0 -1,-0.1 -0.131 61.2 -64.8 -64.5 165.8 -5.5 11.1 24.9 56 19 B I T 3 S+ 0 0 138 1,-0.2 3,-0.1 -3,-0.1 0, 0.0 -0.181 121.4 15.3 -60.2 137.3 -5.7 9.1 28.1 57 20 B F T 3 S+ 0 0 188 1,-0.3 2,-0.3 -3,-0.1 -1,-0.2 0.625 108.9 93.9 75.0 19.8 -3.7 5.9 28.1 58 21 B T < - 0 0 35 -3,-1.6 2,-0.3 -4,-0.1 -1,-0.3 -0.898 52.1-160.7-133.1 168.4 -1.6 6.7 25.1 59 22 B K - 0 0 136 14,-2.4 14,-2.8 -2,-0.3 2,-0.1 -0.933 35.6 -74.4-147.6 162.8 1.8 8.2 24.3 60 23 B I E +D 72 0B 108 -2,-0.3 12,-0.2 12,-0.2 2,-0.1 -0.381 46.5 158.4 -66.2 133.3 3.7 9.8 21.4 61 24 B Q E - 0 0 100 10,-3.3 2,-0.2 1,-0.4 -1,-0.1 -0.612 65.3 -42.1-150.1 78.7 4.9 7.5 18.6 62 25 B G E S- 0 0 44 -2,-0.1 9,-2.4 8,-0.1 -1,-0.4 -0.475 73.8 -78.1 93.4-167.1 5.5 9.5 15.5 63 26 B T E -D 70 0B 79 7,-0.3 2,-0.3 -2,-0.2 7,-0.3 -0.765 24.6-153.5-133.9 169.6 3.5 12.3 13.9 64 27 B e E > +D 69 0B 0 5,-2.4 5,-2.6 -2,-0.2 4,-0.3 -0.980 66.6 29.3-138.8 160.8 0.5 13.0 11.7 65 28 B Y T > 5S- 0 0 93 -2,-0.3 3,-2.1 1,-0.2 -1,-0.2 0.956 131.4 -44.3 62.4 56.1 -0.5 15.7 9.3 66 29 B R T 3 5S- 0 0 238 1,-0.3 -1,-0.2 2,-0.1 0, 0.0 0.872 112.0 -55.8 58.7 38.3 2.8 17.0 7.9 67 30 B G T 3 5S+ 0 0 50 2,-0.1 -1,-0.3 1,-0.1 -2,-0.2 0.469 114.5 115.9 76.3 3.4 4.3 17.0 11.5 68 31 B K T < 5S+ 0 0 154 -3,-2.1 2,-0.3 -4,-0.3 -3,-0.2 0.730 77.1 31.7 -74.0 -24.6 1.5 19.3 12.8 69 32 B A E